CID 13490978

5h-(1)benzopyrano(2,3-d)pyrimidine, 2-(4-methylphenyl)-4-((3-(4-morpholinyl)propyl)thio)-

Structural Information

Molecular Formula
C25H27N3O2S
SMILES
CC1=CC=C(C=C1)C2=NC3=C(CC4=CC=CC=C4O3)C(=N2)SCCCN5CCOCC5
InChI
InChI=1S/C25H27N3O2S/c1-18-7-9-19(10-8-18)23-26-24-21(17-20-5-2-3-6-22(20)30-24)25(27-23)31-16-4-11-28-12-14-29-15-13-28/h2-3,5-10H,4,11-17H2,1H3
InChIKey
PYUGWEHLVLYINJ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-4-(3-morpholin-4-ylpropylsulfanyl)-5H-chromeno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

433.1824 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.18968 203.8
[M+Na]+ 456.17162 209.8
[M-H]- 432.17512 210.5
[M+NH4]+ 451.21622 208.5
[M+K]+ 472.14556 204.4
[M+H-H2O]+ 416.17966 191.2
[M+HCOO]- 478.18060 209.5
[M+CH3COO]- 492.19625 210.4
[M+Na-2H]- 454.15707 205.8
[M]+ 433.18185 204.3
[M]- 433.18295 204.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe